3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase ID: 418008
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1[C@H]3CCNC[C@@H]1CC3)c(n2C)C
• InChI: InChI=1S/C18H23N3O2/c1-11-17(15-9-14(22)5-6-16(15)20(11)2)18(23)21-12-3-4-13(21)10-19-8-7-12/h5-6,9,12-13,19,22H,3-4,7-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: PERVIFPOOWJCDX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC Traditional name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dimethylindol-5-ol
• Synonyms: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-1,2-dimethyl-1H-indol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.565499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3854553
• LogD (pH = 7.4): 0.21105047
• Log P: 1.2444602
• Molar Refractivity: 90.5458 cm^3
• Polarizability: 35.45777 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -2.42
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 1